2-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 203138
• Molecular Formular: C23H33NO3
• Molecular Mass: 371.51302
• Monoisotopic Mass: 371.24604392
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC1(CC(OCC1)C(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)C(C)C)CCN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C23H33NO3/c1-16(2)9-10-23(12-14-27-20(15-23)17(3)4)11-13-24-21(25)18-7-5-6-8-19(18)22(24)26/h5-8,16-17,20H,9-15H2,1-4H3
• InChIKey: NEILMZQSPHYQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}isoindole-1,3-dione

Database IDs

• PubChem SID: 164259048
• PubChem CID: 5116769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.930343
• LogD (pH = 7.4): 4.930343
• Log P: 4.930343
• Molar Refractivity: 108.4241 cm^3
• Polarizability: 41.711334 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds